5-[(3-hydroxyazetidin-1-yl)methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 432392
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(c(n2c(n1)scc2)CN1CC(C1)O)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: OC1CN(C1)Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C19H22N4O2S/c1-21(8-7-14-5-3-2-4-6-14)18(25)17-16(13-22-11-15(24)12-22)23-9-10-26-19(23)20-17/h2-6,9-10,15,24H,7-8,11-13H2,1H3
• InChIKey: MCMVUXJWAOMXAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-hydroxyazetidin-1-yl)methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-[(3-hydroxyazetidin-1-yl)methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-[(3-hydroxyazetidin-1-yl)methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.77
• LOG S: -3.41
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 113.7935 cm^3
• 极化性: 38.729137 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.792357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4223846
• LogD (pH = 7.4): 1.547906
• Log P: 1.5497658